2-({2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}amino)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 186212
• Molecular Formular: C26H25N3O2
• Molecular Mass: 411.4956
• Monoisotopic Mass: 411.19467706
• SMILES: C1(=NC(Cc2c1ccc1c2cccc1)(C)C)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(NC1=NC(C)(C)Cc2c1ccc1c2cccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H25N3O2/c1-26(2)14-21-18-8-4-3-7-16(18)11-12-20(21)24(29-26)28-23(25(30)31)13-17-15-27-22-10-6-5-9-19(17)22/h3-12,15,23,27H,13-14H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: OVPAWNHGQLHHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}amino)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-({2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl}amino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164242122
• PubChem CID: 2861105

CALCULATED PROPERTIES

• Acid pKa: 3.1425617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2784467
• LogD (pH = 7.4): 3.2346742
• Log P: 3.2782097
• Molar Refractivity: 122.0877 cm^3
• Polarizability: 48.987267 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds